PRD_000161

Antiamoebin 1

Created:2012-02-03
Last modified:  2023-09-20

PRD_000161 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1JOH.

Chemical Details

Formal Charge0
Atom Count246
Chiral Atom Count11
Bond Count250
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

NameAntiamoebin 1
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[2-[[(2R)-2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]amino]-2-methyl-propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2R)-2-methyl-1-[(2S,4R)-2-[[2-methyl-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]pentanediamide
FormulaC82 H127 N17 O20
Molecular Weight1,670.988
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(C(=O)N4C(C(=O)NC(C(=O)N3C(C(=O)NC(Cc2ccccc2)CO)CCC3)(C)C)CC(O)C4)(C)CC)CCC(=O)N)(C)C)(C)C)CC(C)C)(C)CC)(C)C)(C)C)C(NC(=O)C(NC(=O)C)Cc5ccccc5)(C)C
SMILESCACTVS3.370CC[C](C)(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH](Cc1ccccc1)NC(C)=O)C(=O)NCC(=O)N[CH](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](CCC(N)=O)C(=O)N[C](C)(CC)C(=O)N3C[CH](O)C[CH]3C(=O)NC(C)(C)C(=O)N4CCC[CH]4C(=O)N[CH](CO)Cc5ccccc5
SMILESOpenEye OEToolkits1.7.6CCC(C)(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CC(CC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(CC)C(=O)N2CC(CC2C(=O)NC(C)(C)C(=O)N3CCCC3C(=O)NC(Cc4ccccc4)CO)O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc5ccccc5)NC(=O)C
Canonical SMILESCACTVS3.370 CC[C@@](C)(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)(C)C(=O)N4CCC[C@H]4C(=O)N[C@H](CO)Cc5ccccc5
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@](C)(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@](C)(CC)C(=O)N2C[C@@H](C[C@H]2C(=O)NC(C)(C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)CO)O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc5ccccc5)NC(=O)C
InChIInChI1.03 InChI=1S/C82H127N17O20/c1-20-81(18,96-70(115)78(12,13)94-69(114)77(10,11)93-67(112)75(6,7)90-63(108)55(85-47(5)101)39-49-31-26-23-27-32-49)71(116)84-42-60(105)87-54(37-46(3)4)62(107)89-76(8,9)68(113)95-80(16,17)73(118)98-43-51(102)40-57(98)65(110)88-53(34-35-59(83)104)61(106)92-82(19,21-2)74(119)99-44-52(103)41-58(99)66(111)91-79(14,15)72(117)97-36-28-33-56(97)64(109)86-50(45-100)38-48-29-24-22-25-30-48/h22-27,29-32,46,50-58,100,102-103H,20-21,28,33-45H2,1-19H3,(H2,83,104)(H,84,116)(H,85,101)(H,86,109)(H,87,105)(H,88,110)(H,89,107)(H,90,108)(H,91,111)(H,92,106)(H,93,112)(H,94,114)(H,95,113)(H,96,115)/t50-,51-,52-,53-,54-,55+,56?,57-,58-,81-,82-/m1/s1
InChIKeyInChI1.03 LGSGBGFDMUQNNJ-CWLSIFGJSA-N

Related Resource References

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PubChem 16163629